N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide

C18H14FN3O3S — CID 127046772

IUPACN-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc(-c2ccc(F)cc2)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN3O3S/c19-14-6-4-12(5-7-14)16-11-26-17(21-16)8-9-20-18(23)13-2-1-3-15(10-13)22(24)25/h1-7,10-11H,8-9H2,(H,20,23)
InChIKeyUSOLQGMONVYJCS-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.83
Rot. Bonds6

About N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide

N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide (PubChem CID 127046772) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide
PubChem CID127046772
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC NameN-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc(-c2ccc(F)cc2)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN3O3S/c19-14-6-4-12(5-7-14)16-11-26-17(21-16)8-9-20-18(23)13-2-1-3-15(10-13)22(24)25/h1-7,10-11H,8-9H2,(H,20,23)
InChIKeyUSOLQGMONVYJCS-UHFFFAOYSA-N
XLogP3.83
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7119106
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 16032033
N-(3-fluorophenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 2986205
2,6-difluoro-N-(2-(2-phenylthiazol-4-yl)ethyl)benzamide
CID 16194573
4-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 35344738
3-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 84239271
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
CID 723245
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 711975
N-(4-fluorophenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 891743
N-(2-fluorophenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 893017
2-[(Dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one
CID 2086912
4-(4-phenyl-2-thiazolyl)-N-prop-2-enylbenzamide
CID 3530306

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide (CID 127046772) is N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide is O=C(NCCc1nc(-c2ccc(F)cc2)cs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide?
The InChIKey is USOLQGMONVYJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c19-14-6-4-12(5-7-14)16-11-26-17(21-16)8-9-20-18(23)13-2-1-3-15(10-13)22(24)25/h1-7,10-11H,8-9H2,(H,20,23).
What are the key properties of N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide?
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide has a molecular weight of 371.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 127046772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).